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117106-21-5 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

ChemBase ID: 152200
Molecular Formular: C24H28N2O6
Molecular Mass: 440.48892
Monoisotopic Mass: 440.19473663
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CCNC(=O)OCC1c2ccccc2c2c1cccc2)C(=O)O
Canonical SMILES:
O=C(OCC1c2ccccc2c2c1cccc2)NCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C24H28N2O6/c1-24(2,3)32-23(30)26-20(21(27)28)12-13-25-22(29)31-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m0/s1
InChIKey:
MJZDTTZGQUEOBL-FQEVSTJZSA-N

Cite this record

CBID:152200 http://www.chembase.cn/molecule-152200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
Synonyms
Nα-Boc-Nγ-Fmoc-L-2,4-diaminobutyric acid
Boc-Dab(Fmoc)-OH
Nα-Boc-Nγ-Fmoc-L-2,4-二氨基丁酸
CAS Number
117106-21-5
MDL Number
MFCD00236845
Beilstein Number
4771583
PubChem SID
24888075
162246345
PubChem CID
2755945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
83041 external link Add to cart Please log in.
Data Source Data ID
PubChem 2755945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6814954  H Acceptors
H Donor LogD (pH = 5.5) 1.6268997 
LogD (pH = 7.4) 0.1307484  Log P 3.4435825 
Molar Refractivity 117.5167 cm3 Polarizability 46.955387 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C24H28N2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 83041 external link
Packaging
1 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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